[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

C20H31NO11S2 — CID 71315830

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 71315830) has the molecular formula C20H31NO11S2 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 71315830
• Molecular Formula: C20H31NO11S2
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.13
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](S/C(CCCCS(C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H31NO11S2/c1-11(22)28-10-15-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(32-15)33-16(21-26)8-6-7-9-34(5)27/h15,17-20,26H,6-10H2,1-5H3/b21-16-/t15-,17-,18+,19-,20+,34?/m1/s1
• InChIKey: RAKGKLGSLMTYBD-GKJUWVKVSA-N
• XLogP: 1.14
• TPSA: 164.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate (CID 71315830) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S/C(CCCCS(C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?

The InChIKey is RAKGKLGSLMTYBD-GKJUWVKVSA-N. The full InChI is InChI=1S/C20H31NO11S2/c1-11(22)28-10-15-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(32-15)33-16(21-26)8-6-7-9-34(5)27/h15,17-20,26H,6-10H2,1-5H3/b21-16-/t15-,17-,18+,19-,20+,34?/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 525.60 g/mol, XLogP of 1.14, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 71315830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).